13,30,47-Trioctyl-3,6,13,20,23,30,37,40,47-nonazahexadecacyclo[43.6.2.28,11.225,28.02,40.04,39.05,21.06,19.09,18.010,15.022,38.023,36.026,35.027,32.042,52.049,53]heptapentaconta-1(52),2,4,8(57),9(18),10(15),11(56),16,19,21,25(55),26(35),27(32),28(54),33,36,38,42,44,49(53),50-henicosaene-7,12,14,24,29,31,41,46,48-nonone | 1291096-72-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: 13,30,47-Trioctyl-3,6,13,20,23,30,37,40,47-nonazahexadecacyclo[43.6.2.28,11.225,28.02,40.04,39.05,21.06,19.09,18.010,15.022,38.023,36.026,35.027,32.042,52.049,53]heptapentaconta-1(52),2,4,8(57),9(18),10(15),11(56),16,19,21,25(55),26(35),27(32),28(54),33,36,38,42,44,49(53),50-henicosaene-7,12,14,24,29,31,41,46,48-nonone
• 英文别名: 13,30,47-trioctyl-3,6,13,20,23,30,37,40,47-nonazahexadecacyclo[43.6.2.28,11.225,28.02,40.04,39.05,21.06,19.09,18.010,15.022,38.023,36.026,35.027,32.042,52.049,53]heptapentaconta-1(52),2,4,8(57),9(18),10(15),11(56),16,19,21,25(55),26(35),27(32),28(54),33,36,38,42,44,49(53),50-henicosaene-7,12,14,24,29,31,41,46,48-nonone
• CAS: 1291096-72-4
• 化学式: C₇₂H₆₃N₉O₉
• 分子量: 1198.35
• InChiKey: CYDRFWTZFUFTEE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  15.2
• 重原子数：
  90
• 可旋转键数：
  21
• 环数：
  16.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  217
• 氢给体数：
  0
• 氢受体数：
  12

反应信息

• 作为产物：
  描述：

  苯-1,2,3,4,5,6-六胺 、 7-octyl-1H-isochromeno[6,5,4-def]isoquinoline-1,3,6,8(7H)-tetraone 在 zinc diacetate 作用下， 以 喹啉 为溶剂， 反应 18.0h， 以35%的产率得到
  参考文献：
  名称：

  Novel C3-symmetric n-type tris(aroyleneimidazole) and its analogs: synthesis, physical properties and self-assembly

  摘要：

  合成的新型 n 型 C3 对称材料具有理想的带隙、宽吸收和高热稳定性，因此是有机光伏的可行候选材料。扩展的 π 表面之间强烈的分子间相互作用促成了纳米纤维的自组装。

  DOI：

  10.1039/c0cc04753h

文献信息

• Novel C3-symmetric n-type tris(aroyleneimidazole) and its analogs: synthesis, physical properties and self-assembly
  作者：David Hanifi、Dennis Cao、Liana M. Klivansky、Yi Liu

  DOI：10.1039/c0cc04753h

  日期：——

  Novel n-type C3-symmetric materials are synthesized and shown to have desirable bandgap, broad absorption and high thermal stability, thus pose as viable candidates for organic photovoltaics. The strong intermolecular interactions among the extended π-surfaces beget the self-assembly of nanofibers.

  合成的新型 n 型 C3 对称材料具有理想的带隙、宽吸收和高热稳定性，因此是有机光伏的可行候选材料。扩展的 π 表面之间强烈的分子间相互作用促成了纳米纤维的自组装。